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Chemical ID: 4452316
Chemical ID:
4452316
Name [?]:
methyl 4-[[3-(o-tolyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]benzoate
SMILES [?]:
Cc1ccccc1N2C(=O)C(=Cc3ccc(cc3)C(=O)OC)SC2=S
InChi [?]:
InChI=1/C19H15NO3S2/c1-12-5-3-4-6-15(12)20-17(21)16(25-19(20)24)11-13-7-9-14(10-8-13)18(22)23-2/h3-11H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,4,5,3,6,14,18,15,17,12,2,13,16,7,11,9,19,24,8,10,20,21,25,23/E:(7,8)(9,10)/rA:25nCCCCCCCNCOCCCCCCCCCOOCSCS/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;s21;s11;s8s23;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15NO3S2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4337 |
Area: | 561.564 |
Solvation: | -2.60537 |
Coulombic: | -40.0567 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 369.459 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.55 |
LogP (Chemaxon): | 4.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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